Os(H)3ClL2 (L = PiPr3 or PtBu2Me) are shown to be useful “precursors” to “OsHClL2”, which react with vinyl ethers to form first an η2-olefin adduct and then isomerize to the carbenes, OsHCl[CMe(OR)]L2

NIAID Data Ecosystem60

Dual Ligand Enabled Nondirected C–H Chalcogenation of Arenes and Heteroarenes

C–H键硫族元素化

计算化学模拟

This folder /final_xyz_structures/ contains the DFT-optimized geometries (in .xyz format together with the gas-phase energy, E) accompanying the paper "Dual Ligand Enabled Nondirected C–H Chalco

NIAID Data Ecosystem30

31 P NMR Chemical Shifts in Hypervalent Oxyphosphoranes and Polymeric Orthophosphates

计算化学模拟

核磁共振谱

We report the first quantum chemical investigation of the solid- and solution-state 31P NMR chemical shifts in models for phosphoryl transfer enzyme reaction intermediates and in polymeric inorganic p

NIAID Data Ecosystem60

Terahertz spectroscopy of amino acid crystals based on dispersion-correction functional theory

太赫兹光谱分析

计算化学模拟

The terahertz spectra of solid-state amino acids with different polarities were measured by terahertz time-domain spectroscopy and Fourier transform infrared spectroscopy. The measured absorption spec

Figshare2019-12-24 更新30

Bernini

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